3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
-1.2002 -2.3346 -2.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 -2.1804 1.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 -2.6419 -0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 -0.6048 1.9249 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -1.4251 2.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5615 2.9533 0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 1.1519 -0.3891 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3205 -0.6065 -1.5468 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5205 -1.8370 -1.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0080 0.0243 -0.9882 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5563 -1.2077 -0.1763 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5036 -0.2779 -0.5933 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7017 0.5714 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9191 0.9760 -0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3245 -1.5307 -0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2910 -3.0010 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 -2.6059 0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1649 0.1348 0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7515 -2.0414 0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5422 -1.1226 0.6842 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4295 0.7584 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 -0.0105 -0.0248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4039 2.1534 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 -1.1270 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1852 1.5469 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 0.9669 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5029 2.9914 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6730 2.1422 0.1131 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5878 0.4580 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 -2.3582 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3238 2.2062 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4744 2.7475 -0.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3814 1.5910 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9632 3.5396 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -0.7575 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 -0.3216 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 -0.8633 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0972 0.1669 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 0.8919 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 1.4466 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7348 -1.9572 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7527 -3.5492 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -3.7187 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 -3.5108 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6525 -0.2404 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 -2.8263 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 0.3615 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8433 1.6526 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8090 -0.4436 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7949 1.7618 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 2.8079 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2910 2.1090 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 2.2356 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 0.7669 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0903 0.3431 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8534 1.3223 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5291 -2.6023 -2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0915 3.5817 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8765 3.7348 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2310 1.7642 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2835 -0.3714 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2376 0.7750 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 -2.8056 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2285 -2.1082 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8390 -3.1223 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 3.0448 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7302 1.8253 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0645 3.4390 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2723 -2.9106 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1617 1.9386 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8963 1.2020 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8560 -3.3077 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 -1.3219 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3067 2.3933 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3329 2.9363 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8013 3.9228 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 4.3990 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 57 1 0 0 0 0
2 17 1 0 0 0 0
2 69 1 0 0 0 0
3 19 1 0 0 0 0
3 72 1 0 0 0 0
4 20 1 0 0 0 0
4 73 1 0 0 0 0
5 24 2 0 0 0 0
6 28 1 0 0 0 0
6 74 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 30 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 29 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 33 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 32 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 68 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,6S,9S,10S,11R,12S,15S,16S,18S,20S,23R,24S)-10,12,14,16,20-pentahydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
4.2 InChl
InChI=1S/C27H43NO6/c1-13-4-5-20-26(3,33)21-15(12-28(20)11-13)16-9-17-22(27(16,34)10-19(21)30)24(32)23(31)18-8-14(29)6-7-25(17,18)2/h13-22,24,29-30,32-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+,27?/m0/s1
4.3 InChlKey
GNDFCKYSZIORHG-UPVWELEFSA-N
4.4 Canonical SMILES
CC1CCC2C(C3C(CC4(C(C3CN2C1)CC5C4C(C(=O)C6C5(CCC(C6)O)C)O)O)O)(C)O
4.5 lsomeric SMILES
C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](CC4([C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4[C@@H](C(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)O)(C)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 贝母 |
Bulb of Fritillary |
Bulbus Fritillariae |
| 芦根 |
Reed rhizome |
Rhizoma Phragmitis |
| 平贝母 |
Ussuri Fritillary Bulb |
Bulbus Fritillariae Ussuriensis |
7. 相关靶点
8. 相关疾病
